[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone

C23H18Cl2N2O2S2 — CID 1000910

IUPAC[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1CCCN(C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C23H18Cl2N2O2S2/c24-18-14-6-1-3-8-16(14)30-20(18)22(28)26-10-5-11-27(13-12-26)23(29)21-19(25)15-7-2-4-9-17(15)31-21/h1-4,6-9H,5,10-13H2
InChIKeyWLDIJUNGLZHOQO-UHFFFAOYSA-N
MW489.45 g/mol
LogP6.41
Rot. Bonds2

About [4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone

[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone (PubChem CID 1000910) has the molecular formula C23H18Cl2N2O2S2 and a molecular weight of 489.45 g/mol. Its IUPAC name is [4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
PubChem CID1000910
Molecular FormulaC23H18Cl2N2O2S2
Molecular Weight489.45 g/mol
Exact Mass488.02
IUPAC Name[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1sc2ccccc2c1Cl)N1CCCN(C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C23H18Cl2N2O2S2/c24-18-14-6-1-3-8-16(14)30-20(18)22(28)26-10-5-11-27(13-12-26)23(29)21-19(25)15-7-2-4-9-17(15)31-21/h1-4,6-9H,5,10-13H2
InChIKeyWLDIJUNGLZHOQO-UHFFFAOYSA-N
XLogP6.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
(3-chloro-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403203
[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 6976204
1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 1245042
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279
[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone
CID 41309789
(3-chloro-1-benzothiophen-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 17148808
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
(3-chloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 889572
(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
CID 693034
(3-chloro-1-benzothiophen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2892825

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone (CID 1000910) is [4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone is O=C(c1sc2ccccc2c1Cl)N1CCCN(C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of [4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone?
The InChIKey is WLDIJUNGLZHOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2S2/c24-18-14-6-1-3-8-16(14)30-20(18)22(28)26-10-5-11-27(13-12-26)23(29)21-19(25)15-7-2-4-9-17(15)31-21/h1-4,6-9H,5,10-13H2.
What are the key properties of [4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone?
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone has a molecular weight of 489.45 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 1000910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).